3-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid

C24H20N2O4 — CID 16833215

IUPAC3-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid
SMILESCc1ccc(Nc2ccc(NCCC(=O)O)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C24H20N2O4/c1-14-6-8-15(9-7-14)26-19-11-10-18(25-13-12-20(27)28)21-22(19)24(30)17-5-3-2-4-16(17)23(21)29/h2-11,25-26H,12-13H2,1H3,(H,27,28)
InChIKeyYFCHJKTUBRIHRC-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.40
Rot. Bonds6

About 3-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid

3-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid (PubChem CID 16833215) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid
PubChem CID16833215
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name3-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid
SMILESCc1ccc(Nc2ccc(NCCC(=O)O)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C24H20N2O4/c1-14-6-8-15(9-7-14)26-19-11-10-18(25-13-12-20(27)28)21-22(19)24(30)17-5-3-2-4-16(17)23(21)29/h2-11,25-26H,12-13H2,1H3,(H,27,28)
InChIKeyYFCHJKTUBRIHRC-UHFFFAOYSA-N
XLogP4.40
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Related Compounds

N-(4-anilino-9,10-dioxoanthracen-1-yl)acetamide
CID 5166275
[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl] undec-10-enoate
CID 101260007
N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide
CID 21486208
4-(4-chloroanilino)-1-(4-methylanilino)-10-methylideneanthracen-9-one
CID 142244892
2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid
CID 135183133
1-(4-methylanilino)-4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]anthracene-9,10-dione
CID 144649233
4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione
CID 22756941
3-(4-anilinoanilino)propanoic acid
CID 54336200
1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione
CID 14597527
1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane
CID 171638845
(2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide
CID 54590172
4-methyl-12-(4-methylanilino)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one
CID 13288715

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid (CID 16833215) is 3-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid is Cc1ccc(Nc2ccc(NCCC(=O)O)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 3-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid?
The InChIKey is YFCHJKTUBRIHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-14-6-8-15(9-7-14)26-19-11-10-18(25-13-12-20(27)28)21-22(19)24(30)17-5-3-2-4-16(17)23(21)29/h2-11,25-26H,12-13H2,1H3,(H,27,28).
What are the key properties of 3-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid?
3-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid has a molecular weight of 400.43 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid is sourced from PubChem (CID 16833215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).